(3E,3aR,7aR)-7a-methyl-3-(phenanthren-9-ylmethylidene)-3a,4-dihydro-1-benzofuran-5-one

C24H20O2 — CID 122393201

IUPAC(3E,3aR,7aR)-7a-methyl-3-(phenanthren-9-ylmethylidene)-3a,4-dihydro-1-benzofuran-5-one
SMILESC[C@@]12C=CC(=O)C[C@@H]1/C(=C\c1cc3ccccc3c3ccccc13)CO2
InChIInChI=1S/C24H20O2/c1-24-11-10-19(25)14-23(24)18(15-26-24)13-17-12-16-6-2-3-7-20(16)22-9-5-4-8-21(17)22/h2-13,23H,14-15H2,1H3/b18-13-/t23-,24-/m1/s1
InChIKeyCVOMKDRRBSAIAK-FAAVFHQWSA-N
MW340.42 g/mol
LogP5.31
Rot. Bonds1

About (3E,3aR,7aR)-7a-methyl-3-(phenanthren-9-ylmethylidene)-3a,4-dihydro-1-benzofuran-5-one

(3E,3aR,7aR)-7a-methyl-3-(phenanthren-9-ylmethylidene)-3a,4-dihydro-1-benzofuran-5-one (PubChem CID 122393201) has the molecular formula C24H20O2 and a molecular weight of 340.42 g/mol. Its IUPAC name is (3E,3aR,7aR)-7a-methyl-3-(phenanthren-9-ylmethylidene)-3a,4-dihydro-1-benzofuran-5-one.

Molecular Properties

Compound Name(3E,3aR,7aR)-7a-methyl-3-(phenanthren-9-ylmethylidene)-3a,4-dihydro-1-benzofuran-5-one
PubChem CID122393201
Molecular FormulaC24H20O2
Molecular Weight340.42 g/mol
Exact Mass340.15
IUPAC Name(3E,3aR,7aR)-7a-methyl-3-(phenanthren-9-ylmethylidene)-3a,4-dihydro-1-benzofuran-5-one
SMILESC[C@@]12C=CC(=O)C[C@@H]1/C(=C\c1cc3ccccc3c3ccccc13)CO2
InChIInChI=1S/C24H20O2/c1-24-11-10-19(25)14-23(24)18(15-26-24)13-17-12-16-6-2-3-7-20(16)22-9-5-4-8-21(17)22/h2-13,23H,14-15H2,1H3/b18-13-/t23-,24-/m1/s1
InChIKeyCVOMKDRRBSAIAK-FAAVFHQWSA-N
XLogP5.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.42
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,3aR,7aR)-7a-methyl-3-(phenanthren-9-ylmethylidene)-3a,4-dihydro-1-benzofuran-5-one?
The IUPAC name of (3E,3aR,7aR)-7a-methyl-3-(phenanthren-9-ylmethylidene)-3a,4-dihydro-1-benzofuran-5-one (CID 122393201) is (3E,3aR,7aR)-7a-methyl-3-(phenanthren-9-ylmethylidene)-3a,4-dihydro-1-benzofuran-5-one.
What is the SMILES notation for (3E,3aR,7aR)-7a-methyl-3-(phenanthren-9-ylmethylidene)-3a,4-dihydro-1-benzofuran-5-one?
The canonical SMILES for (3E,3aR,7aR)-7a-methyl-3-(phenanthren-9-ylmethylidene)-3a,4-dihydro-1-benzofuran-5-one is C[C@@]12C=CC(=O)C[C@@H]1/C(=C\c1cc3ccccc3c3ccccc13)CO2.
What is the InChIKey of (3E,3aR,7aR)-7a-methyl-3-(phenanthren-9-ylmethylidene)-3a,4-dihydro-1-benzofuran-5-one?
The InChIKey is CVOMKDRRBSAIAK-FAAVFHQWSA-N. The full InChI is InChI=1S/C24H20O2/c1-24-11-10-19(25)14-23(24)18(15-26-24)13-17-12-16-6-2-3-7-20(16)22-9-5-4-8-21(17)22/h2-13,23H,14-15H2,1H3/b18-13-/t23-,24-/m1/s1.
What are the key properties of (3E,3aR,7aR)-7a-methyl-3-(phenanthren-9-ylmethylidene)-3a,4-dihydro-1-benzofuran-5-one?
(3E,3aR,7aR)-7a-methyl-3-(phenanthren-9-ylmethylidene)-3a,4-dihydro-1-benzofuran-5-one has a molecular weight of 340.42 g/mol, XLogP of 5.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aR,7aR)-7a-methyl-3-(phenanthren-9-ylmethylidene)-3a,4-dihydro-1-benzofuran-5-one is sourced from PubChem (CID 122393201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).